(4S)-4-amino-5,5,5-trifluoro-4-(4-methylphenyl)pentan-2-one

• ChemBase ID: 281237
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: [C@](C(F)(F)F)(CC(=O)C)(c1ccc(cc1)C)N
• Canonical SMILES: CC(=O)C[C@@](C(F)(F)F)(c1ccc(cc1)C)N
• InChI: InChI=1S/C12H14F3NO/c1-8-3-5-10(6-4-8)11(16,7-9(2)17)12(13,14)15/h3-6H,7,16H2,1-2H3/t11-/m0/s1
• InChIKey: ZJRRIOCICOIXGX-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-amino-5,5,5-trifluoro-4-(4-methylphenyl)pentan-2-one
• IUPAC Traditional name: (4S)-4-amino-5,5,5-trifluoro-4-(4-methylphenyl)pentan-2-one
• Synonyms: (4S)-4-amino-5,5,5-trifluoro-4-(4-methylphenyl)pentan-2-one

Database IDs

• MDL Number: MFCD11099953
• PubChem SID: 180666768
• PubChem CID: 39871773

CALCULATED PROPERTIES

• Acid pKa: 12.469452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5445726
• LogD (pH = 7.4): 2.595003
• Log P: 2.5956893
• Molar Refractivity: 58.9176 cm^3
• Polarizability: 22.141146 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.423

Product Information

• Purity: 95%